Prediction of Henry′s Law Constants of Triazine Derived Herbicides from Quantum Chemical Continuum Solvation Models.

Prediction of Henry's law constant of be

Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models

✍ Sch��rmann, Gerrit 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 285 KB

Semiempirical (SM2, SM5.4A, MST-AM1, COSMO-AM1) and ab inito (HF/PCM-vdW, MP2//PCM-vdW, COSMO-DFT) dielectric continuum-solvation models as well as the surface-tension model SM5.0R are analyzed with respect to predicting Henry's law constant at 25 • C using a compound set of benzene and 39 benzene d